MMsINC Database Search


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MMsINC code: MMs00657726

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)cccc2)C)C

InChI:

InChI=1/C18H17N5O/c1-10-7-15-13(16(24)8-10)9-19-17(22-15)23-18-20-11(2)12-5-3-4-6-14(12)21-18/h3-6,9-10H,7-8H2,1-2H3,(H,19,20,21,22,23)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9309 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.41508	SlogP: 3.23679	Reactive groups: 0

Topological Properties
Globularity: 0.0112888	Sterimol/B1: 2.40687	Sterimol/B2: 2.89462	Sterimol/B3: 2.96777
Sterimol/B4: 7.66063	Sterimol/L: 17.1525

Surface and Volume Properties
Accessible surface: 559.136	Positive charged surface: 373.787	Negative charged surface: 180.039	Volume: 302.5
Hydrophobic surface: 413.384	Hydrophilic surface: 145.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.