MMsINC Database Search


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MMsINC code: MMs01009504

Type: Tautomer
Formula: C₁₂H₁₅N₅

SMILES:

n1nnn(c1C1CCNCC1)-c1ccccc1

InChI:

InChI=1/C12H15N5/c1-2-4-11(5-3-1)17-12(14-15-16-17)10-6-8-13-9-7-10/h1-5,10,13H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9577 kcal/mol

Physical Properties
Molecular Weight: 229.287 g/mol	logS: -1.11406	SlogP: 1.1293	Reactive groups: 0

Topological Properties
Globularity: 0.156024	Sterimol/B1: 2.7234	Sterimol/B2: 3.71071	Sterimol/B3: 3.74819
Sterimol/B4: 6.88968	Sterimol/L: 12.2531

Surface and Volume Properties
Accessible surface: 437.092	Positive charged surface: 253.887	Negative charged surface: 149.333	Volume: 223.375
Hydrophobic surface: 370.062	Hydrophilic surface: 67.03

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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Parent related molecule:

MMs01009503
CHEMDIV-ZINC06746709