MMsINC Database Search


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MMsINC code: MMs03405989

Type: Neutral
Formula: C₁₅H₂₃N₅

SMILES:

n1c/2cccc1\C(=N\CCNCCNCC\N=C\2/C)\C

InChI:

InChI=1/C15H23N5/c1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12/h3-5,16-17H,6-11H2,1-2H3/b18-12-,19-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.55 kcal/mol

Physical Properties
Molecular Weight: 273.384 g/mol	logS: -0.92938	SlogP: 0.8924	Reactive groups: 0

Topological Properties
Globularity: 0.0456146	Sterimol/B1: 2.76648	Sterimol/B2: 2.80828	Sterimol/B3: 3.07367
Sterimol/B4: 8.25461	Sterimol/L: 12.3944

Surface and Volume Properties
Accessible surface: 499.248	Positive charged surface: 396.071	Negative charged surface: 103.177	Volume: 285.75
Hydrophobic surface: 429.032	Hydrophilic surface: 70.216

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs03405990
PUBCHEM-ZINC05831899