MMsINC Database Search


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MMsINC code: MMs01009509

Type: Neutral
Formula: C₁₇H₁₉N₅O₃

SMILES:

O(C)c1c2NC=C(NC(=O)NCCCn3ccnc3)C(=O)c2ccc1

InChI:

InChI=1/C17H19N5O3/c1-25-14-5-2-4-12-15(14)20-10-13(16(12)23)21-17(24)19-6-3-8-22-9-7-18-11-22/h2,4-5,7,9-11H,3,6,8H2,1H3,(H,20,23)(H2,19,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2005 kcal/mol

Physical Properties
Molecular Weight: 341.371 g/mol	logS: -2.53172	SlogP: 1.9972	Reactive groups: 1

Topological Properties
Globularity: 0.0202578	Sterimol/B1: 2.94723	Sterimol/B2: 3.15625	Sterimol/B3: 3.47277
Sterimol/B4: 5.73179	Sterimol/L: 20.8456

Surface and Volume Properties
Accessible surface: 617.254	Positive charged surface: 459.785	Negative charged surface: 157.468	Volume: 318.375
Hydrophobic surface: 458.939	Hydrophilic surface: 158.315

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.