MMsINC Database Search


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MMsINC code: MMs00138401

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C1CCCc2nc(ncc12)Nc1nc(c2c(n1)c(ccc2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.803 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -5.06033	SlogP: 3.29921	Reactive groups: 0

Topological Properties
Globularity: 0.01205	Sterimol/B1: 1.969	Sterimol/B2: 2.84994	Sterimol/B3: 3.01753
Sterimol/B4: 7.70243	Sterimol/L: 16.7767

Surface and Volume Properties
Accessible surface: 555.155	Positive charged surface: 379.855	Negative charged surface: 169.99	Volume: 302.375
Hydrophobic surface: 440.307	Hydrophilic surface: 114.848

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