MMsINC Database Search


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MMsINC code: MMs02297382

Type: Neutral
Formula: C₁₁H₁₂N₄O

SMILES:

O=C(NCC)c1cc2c(nc1N)ccnc2

InChI:

InChI=1/C11H12N4O/c1-2-14-11(16)8-5-7-6-13-4-3-9(7)15-10(8)12/h3-6H,2H2,1H3,(H2,12,15)(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2584 kcal/mol

Physical Properties
Molecular Weight: 216.244 g/mol	logS: -1.22076	SlogP: 0.9617	Reactive groups: 0

Topological Properties
Globularity: 0.0116385	Sterimol/B1: 2.41957	Sterimol/B2: 2.52529	Sterimol/B3: 3.19157
Sterimol/B4: 6.35251	Sterimol/L: 14.2048

Surface and Volume Properties
Accessible surface: 427.008	Positive charged surface: 311.195	Negative charged surface: 110.12	Volume: 204.875
Hydrophobic surface: 268.236	Hydrophilic surface: 158.772

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.