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MMsINC code: MMs02507816

Type: Neutral
Formula: C₁₅H₁₇N₅O₂

SMILES:

O=C1NC(=O)N(CC1C(N)=N)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H17N5O2/c16-13(17)11-8-20(15(22)19-14(11)21)6-5-9-7-18-12-4-2-1-3-10(9)12/h1-4,7,11,18H,5-6,8H2,(H3,16,17)(H,19,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.45119 kcal/mol

Physical Properties
Molecular Weight: 299.334 g/mol	logS: -2.38956	SlogP: 0.81434	Reactive groups: 1

Topological Properties
Globularity: 0.0680766	Sterimol/B1: 2.75081	Sterimol/B2: 3.51243	Sterimol/B3: 4.32418
Sterimol/B4: 5.80732	Sterimol/L: 14.9316

Surface and Volume Properties
Accessible surface: 508.844	Positive charged surface: 309.98	Negative charged surface: 194.298	Volume: 276.5
Hydrophobic surface: 266.093	Hydrophilic surface: 242.751

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02507817
NCID-ZINC05850767