MMsINC Database Search


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MMsINC code: MMs02587026

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1ccccc1CC

InChI:

InChI=1/C19H18N4O/c1-2-12-7-3-6-10-15(12)23-11-16(24)17(18(23)20)19-21-13-8-4-5-9-14(13)22-19/h3-10H,2,11,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2482 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.81587	SlogP: 2.84187	Reactive groups: 1

Topological Properties
Globularity: 0.111034	Sterimol/B1: 2.48032	Sterimol/B2: 2.80602	Sterimol/B3: 6.3823
Sterimol/B4: 6.69457	Sterimol/L: 16.968

Surface and Volume Properties
Accessible surface: 562.382	Positive charged surface: 347.68	Negative charged surface: 214.702	Volume: 309.875
Hydrophobic surface: 430.903	Hydrophilic surface: 131.479

Pharmacophoric Properties
Hydrogen bond donors: 3	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.