MMsINC Database Search


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MMsINC code: MMs00776210

Type: Neutral
Formula: C₁₄H₁₆N₄O

SMILES:

O=C(N\N=C\C(C)c1ccccc1)c1[nH]nc(c1)C

InChI:

InChI=1/C14H16N4O/c1-10(12-6-4-3-5-7-12)9-15-18-14(19)13-8-11(2)16-17-13/h3-10H,1-2H3,(H,16,17)(H,18,19)/b15-9+/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5862 kcal/mol

Physical Properties
Molecular Weight: 256.309 g/mol	logS: -2.70374	SlogP: 2.23742	Reactive groups: 0

Topological Properties
Globularity: 0.0720943	Sterimol/B1: 3.63489	Sterimol/B2: 3.66607	Sterimol/B3: 3.77752
Sterimol/B4: 5.40762	Sterimol/L: 16.5907

Surface and Volume Properties
Accessible surface: 531.849	Positive charged surface: 310.968	Negative charged surface: 220.881	Volume: 254.625
Hydrophobic surface: 378.669	Hydrophilic surface: 153.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: no related molecules available.