MMsINC Database Search


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MMsINC code: MMs01891207

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(Nc1ccccc1)NC(=N)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C19H23N5O/c20-18(22-19(25)21-17-9-5-2-6-10-17)24-13-11-23(12-14-24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H3,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5692 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.56612	SlogP: 2.82707	Reactive groups: 0

Topological Properties
Globularity: 0.0332285	Sterimol/B1: 2.62372	Sterimol/B2: 2.95496	Sterimol/B3: 4.3468
Sterimol/B4: 7.01547	Sterimol/L: 19.5623

Surface and Volume Properties
Accessible surface: 619.889	Positive charged surface: 419.138	Negative charged surface: 200.751	Volume: 337.75
Hydrophobic surface: 503.035	Hydrophilic surface: 116.854

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

MMs01891208
IBS-ZINC04740188