MMsINC Database Search


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MMsINC code: MMs02046139

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

OC(CNc1ncnc2n(ncc12)-c1ccc(cc1)C)C

InChI:

InChI=1/C15H17N5O/c1-10-3-5-12(6-4-10)20-15-13(8-19-20)14(17-9-18-15)16-7-11(2)21/h3-6,8-9,11,21H,7H2,1-2H3,(H,16,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8683 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.75914	SlogP: 1.91662	Reactive groups: 0

Topological Properties
Globularity: 0.0178027	Sterimol/B1: 2.6694	Sterimol/B2: 2.99831	Sterimol/B3: 4.3761
Sterimol/B4: 4.46938	Sterimol/L: 18.2605

Surface and Volume Properties
Accessible surface: 546.898	Positive charged surface: 379.263	Negative charged surface: 161.384	Volume: 275.375
Hydrophobic surface: 399.876	Hydrophilic surface: 147.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.