MMsINC Database Search


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MMsINC code: MMs01876528

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

o1c2c(nc(nc2NCCCn2ccnc2)C)c2c1cccc2

InChI:

InChI=1/C17H17N5O/c1-12-20-15-13-5-2-3-6-14(13)23-16(15)17(21-12)19-7-4-9-22-10-8-18-11-22/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.191 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.1429	SlogP: 3.64952	Reactive groups: 0

Topological Properties
Globularity: 0.0263238	Sterimol/B1: 1.969	Sterimol/B2: 3.42895	Sterimol/B3: 3.78801
Sterimol/B4: 9.34414	Sterimol/L: 18.0818

Surface and Volume Properties
Accessible surface: 588.193	Positive charged surface: 418.466	Negative charged surface: 163.639	Volume: 297.25
Hydrophobic surface: 482.557	Hydrophilic surface: 105.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.