MMsINC Database Search


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MMsINC code: MMs03752485

Type: Neutral
Formula: C₁₆H₁₅N₄-

SMILES:

NC(=[N-])c1ccc(cc1)\C=C\c1ccc(cc1)C(N)=N

InChI:

InChI=1/C16H15N4/c17-15(18)13-7-3-11(4-8-13)1-2-12-5-9-14(10-6-12)16(19)20/h1-10H,(H5-,17,18,19,20)/q-1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8445 kcal/mol

Physical Properties
Molecular Weight: 263.324 g/mol	logS: -5.18921	SlogP: 2.41577	Reactive groups: 0

Topological Properties
Globularity: 2.33023e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10378	Sterimol/B3: 2.45785
Sterimol/B4: 5.67186	Sterimol/L: 17.9169

Surface and Volume Properties
Accessible surface: 507.735	Positive charged surface: 252.732	Negative charged surface: 255.003	Volume: 264.5
Hydrophobic surface: 302.811	Hydrophilic surface: 204.924

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	Acid groups: 1	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.