MMsINC Database Search


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MMsINC code: MMs03043205

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCNc12)-c1nccnc1

InChI:

InChI=1/C17H17N5O/c1-2-23-15-6-4-3-5-14(15)22-17-12(7-8-20-17)16(21-22)13-11-18-9-10-19-13/h3-6,9-11,20H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=189.416 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.05567	SlogP: 2.69597	Reactive groups: 0

Topological Properties
Globularity: 0.0246067	Sterimol/B1: 2.37746	Sterimol/B2: 2.59326	Sterimol/B3: 2.85482
Sterimol/B4: 10.1064	Sterimol/L: 14.5959

Surface and Volume Properties
Accessible surface: 542.522	Positive charged surface: 399.676	Negative charged surface: 142.845	Volume: 296.625
Hydrophobic surface: 447.234	Hydrophilic surface: 95.288

Pharmacophoric Properties
Hydrogen bond donors: 1	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.