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MMsINC code: MMs03174523

Type: Neutral
Formula: C₁₁H₁₅N₇O₂

SMILES:

O=C(NCCC)C=1N=Nc2n(cnc2C(=O)NC)C=1N

InChI:

InChI=1/C11H15N7O2/c1-3-4-14-11(20)6-8(12)18-5-15-7(10(19)13-2)9(18)17-16-6/h5H,3-4,12H2,1-2H3,(H,13,19)(H,14,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5877 kcal/mol

Physical Properties
Molecular Weight: 277.288 g/mol	logS: -1.79699	SlogP: -0.049	Reactive groups: 0

Topological Properties
Globularity: 0.00942856	Sterimol/B1: 2.43576	Sterimol/B2: 2.48336	Sterimol/B3: 2.78301
Sterimol/B4: 6.21324	Sterimol/L: 17.6849

Surface and Volume Properties
Accessible surface: 505.685	Positive charged surface: 370.787	Negative charged surface: 134.898	Volume: 248.875
Hydrophobic surface: 333.3	Hydrophilic surface: 172.385

Pharmacophoric Properties
Hydrogen bond donors: 3	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.