MMsINC Database Search


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MMsINC code: MMs03216922

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

n1c2c(ncc1C)ccc(NC)c2N

InChI:

InChI=1/C10H12N4/c1-6-5-13-8-4-3-7(12-2)9(11)10(8)14-6/h3-5,12H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.472 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -0.51481	SlogP: 1.56212	Reactive groups: 0

Topological Properties
Globularity: 0.0134133	Sterimol/B1: 2.37605	Sterimol/B2: 2.51202	Sterimol/B3: 3.36893
Sterimol/B4: 5.34086	Sterimol/L: 13.0516

Surface and Volume Properties
Accessible surface: 392.717	Positive charged surface: 303.629	Negative charged surface: 89.0879	Volume: 185.625
Hydrophobic surface: 293.295	Hydrophilic surface: 99.422

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