MMsINC Database Search


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MMsINC code: MMs01890928

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C1NC(=Nc2c1cccc2)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H19N5O/c24-18-14-5-1-2-6-15(14)20-16(21-18)13-22-9-11-23(12-10-22)17-7-3-4-8-19-17/h1-8H,9-13H2,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.83 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.01305	SlogP: 1.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0515229	Sterimol/B1: 3.00746	Sterimol/B2: 3.24634	Sterimol/B3: 3.8199
Sterimol/B4: 7.05836	Sterimol/L: 16.5759

Surface and Volume Properties
Accessible surface: 562.754	Positive charged surface: 393.733	Negative charged surface: 169.021	Volume: 308.625
Hydrophobic surface: 462.641	Hydrophilic surface: 100.113

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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Ions/Tautomers related molecules

MMs01890929
IBS-ZINC04736649