MMsINC Database Search


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MMsINC code: MMs02110698

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)Cc1c(nc(nc1N)-c1ncccc1)N

InChI:

InChI=1/C17H17N5O/c1-23-12-7-5-11(6-8-12)10-13-15(18)21-17(22-16(13)19)14-4-2-3-9-20-14/h2-9H,10H2,1H3,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8337 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.60165	SlogP: 2.30237	Reactive groups: 0

Topological Properties
Globularity: 0.129988	Sterimol/B1: 2.24162	Sterimol/B2: 2.57613	Sterimol/B3: 5.99703
Sterimol/B4: 6.64978	Sterimol/L: 16.7727

Surface and Volume Properties
Accessible surface: 565.003	Positive charged surface: 397.929	Negative charged surface: 167.074	Volume: 294.25
Hydrophobic surface: 399.462	Hydrophilic surface: 165.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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.