MMsINC Database Search


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MMsINC code: MMs00783611

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C(Nc1nc(ccn1)C)c1cccnc1

InChI:

InChI=1/C11H10N4O/c1-8-4-6-13-11(14-8)15-10(16)9-3-2-5-12-7-9/h2-7H,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4236 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -1.91472	SlogP: 1.43232	Reactive groups: 0

Topological Properties
Globularity: 0.00460009	Sterimol/B1: 2.1017	Sterimol/B2: 2.3897	Sterimol/B3: 2.51212
Sterimol/B4: 5.81006	Sterimol/L: 14.4835

Surface and Volume Properties
Accessible surface: 429.027	Positive charged surface: 301.563	Negative charged surface: 127.465	Volume: 200.875
Hydrophobic surface: 340.667	Hydrophilic surface: 88.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.