MMsINC Database Search


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MMsINC code: MMs03118045

Type: Neutral
Formula: C₁₇H₁₃N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N\Nc1nncc2c1cccc2

InChI:

InChI=1/C17H13N5/c1-2-7-15-12(5-1)10-19-21-17(15)22-20-11-13-9-18-16-8-4-3-6-14(13)16/h1-11,18H,(H,21,22)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.473 kcal/mol

Physical Properties
Molecular Weight: 287.326 g/mol	logS: -4.22063	SlogP: 3.5571	Reactive groups: 0

Topological Properties
Globularity: 1.27797e-06	Sterimol/B1: 2.10342	Sterimol/B2: 2.10531	Sterimol/B3: 4.56684
Sterimol/B4: 5.09654	Sterimol/L: 16.7494

Surface and Volume Properties
Accessible surface: 530.696	Positive charged surface: 289.731	Negative charged surface: 223.487	Volume: 276.25
Hydrophobic surface: 401.84	Hydrophilic surface: 128.856

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.